GENERAL INFO

Title: 13DNG_neut_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313973
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N2O7
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C10 1.413714
O1 H18 0.960599
O2 C11 1.437068
O2 N8 1.400293
O3 C12 1.435320
O3 N9 1.393895
O4 N8 1.199250
O5 N9 1.201971
O6 N8 1.190094
O7 N9 1.190314
C10 C11 1.529647
C10 C12 1.521772
C10 H13 1.089484
C11 H15 1.092425
C11 H14 1.087759
C12 H17 1.093117
C12 H16 1.088600

Total SCF energy

Value Units
Total Energy -754.16783931 Eh
Nuclear Repulsion 782.14896054 Eh
Electronic Energy -1536.31679985 Eh
One Electron Energy -2584.57258009 Eh
Two Electron Energy 1048.25578023 Eh
Potential Energy -1505.61721671 Eh
Kinetic Energy 751.44937741 Eh
Virial Ratio 2.00361762
Dispersion correction -0.027494564 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.88937 2.65153 -0.23784
y -3.89600 3.28249 -0.61351
z 7.01121 -5.12662 1.88458
μ [Debye] 5.07381

Quadrupole moment

NUC ELEC TOTAL
xx 886.53789 -945.93168 -0.91127
yy .40590 -0.06956 963.20054
zz -1016.89689 0.37779 0.89120
xy 0.25108 305.95286 -353.19343
xz -0.16 -0.20 0.96
yz -546.58488 549.89593 3
1/3 trace 321.060157
Anisotropy 1141.071256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -754.16783931 Eh
Final Single Point Energy -754.19832536
Nuclear Repulsion 782.14896054 Eh
Zero point vibrational energy 0.12556303 Eh
Dispersion correction -0.027494564 Eh
Total enthalpy -754.05714122 Eh
Final Gibbs free energy -754.10698104 Eh

Report data Creative Commons License
This HTML file Creative Commons License